4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one

C21H24N6O — CID 154830946

IUPAC4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CC2CN(c3ccc4nncn4n3)CC2C1
InChIInChI=1S/C21H24N6O/c28-21(8-4-7-16-5-2-1-3-6-16)26-13-17-11-25(12-18(17)14-26)20-10-9-19-23-22-15-27(19)24-20/h1-3,5-6,9-10,15,17-18H,4,7-8,11-14H2
InChIKeySRWJKFHPDAVQIE-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.04
Rot. Bonds5

About 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one

4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one (PubChem CID 154830946) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
PubChem CID154830946
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CC2CN(c3ccc4nncn4n3)CC2C1
InChIInChI=1S/C21H24N6O/c28-21(8-4-7-16-5-2-1-3-6-16)26-13-17-11-25(12-18(17)14-26)20-10-9-19-23-22-15-27(19)24-20/h1-3,5-6,9-10,15,17-18H,4,7-8,11-14H2
InChIKeySRWJKFHPDAVQIE-UHFFFAOYSA-N
XLogP2.04
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one with MolForge

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Related Compounds

2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154830904
2-(3,4-dimethoxyphenyl)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 155799452
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 121185358
6-(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155798898
1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
CID 165435761
1,3-thiazol-4-yl-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154830813
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
6-[(2S)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95287837
2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
CID 172906315

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one (CID 154830946) is 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one is O=C(CCCc1ccccc1)N1CC2CN(c3ccc4nncn4n3)CC2C1.
What is the InChIKey of 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The InChIKey is SRWJKFHPDAVQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c28-21(8-4-7-16-5-2-1-3-6-16)26-13-17-11-25(12-18(17)14-26)20-10-9-19-23-22-15-27(19)24-20/h1-3,5-6,9-10,15,17-18H,4,7-8,11-14H2.
What are the key properties of 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one is sourced from PubChem (CID 154830946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).